hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate

C70H86O14 — CID 159606520

IUPAChexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.CCCCCC
InChIInChI=1S/C35H42O7.C29H30O7.C6H14/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2;1-2-28(31)34-20-6-4-3-5-19-33-25-15-17-26(18-16-25)35-21-22-7-13-27(14-8-22)36-29(32)23-9-11-24(30)12-10-23;1-3-5-6-4-2/h4,12-23H,2-3,5-11,24-27H2,1H3;2,7-18,30H,1,3-6,19-21H2;3-6H2,1-2H3
InChIKeyMMDOVMZJUGOFJM-UHFFFAOYSA-N
MW1151.44 g/mol
LogP16.56
Rot. Bonds37

About hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate

hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate (PubChem CID 159606520) has the molecular formula C70H86O14 and a molecular weight of 1151.44 g/mol. Its IUPAC name is hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Namehexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
PubChem CID159606520
Molecular FormulaC70H86O14
Molecular Weight1151.44 g/mol
Exact Mass1150.60
IUPAC Namehexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.CCCCCC
InChIInChI=1S/C35H42O7.C29H30O7.C6H14/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2;1-2-28(31)34-20-6-4-3-5-19-33-25-15-17-26(18-16-25)35-21-22-7-13-27(14-8-22)36-29(32)23-9-11-24(30)12-10-23;1-3-5-6-4-2/h4,12-23H,2-3,5-11,24-27H2,1H3;2,7-18,30H,1,3-6,19-21H2;3-6H2,1-2H3
InChIKeyMMDOVMZJUGOFJM-UHFFFAOYSA-N
XLogP16.56
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.44
LogP ≤ 516.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate with MolForge

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Related Compounds

[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethyl]phenyl] 4-hydroxybenzoate
CID 90048613
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
[4-[[4-(11-prop-2-enoyloxyundecoxy)phenoxy]methyl]phenyl] 4-[10-(prop-2-enoyloxymethoxy)decyl]benzoate
CID 118528805
[4-[(4-hexoxyphenyl)methoxy]phenyl] 4-(1-prop-2-enoyloxyhexoxy)benzoate
CID 122424910
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[4-[2-(4-propylphenyl)ethynyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118423674

Frequently Asked Questions

What is the IUPAC name of hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate?
The IUPAC name of hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate (CID 159606520) is hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate.
What is the SMILES notation for hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate?
The canonical SMILES for hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(COc3ccc(OCCCCCC)cc3)cc2)cc1.C=CC(=O)OCCCCCCOc1ccc(OCc2ccc(OC(=O)c3ccc(O)cc3)cc2)cc1.CCCCCC.
What is the InChIKey of hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate?
The InChIKey is MMDOVMZJUGOFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O7.C29H30O7.C6H14/c1-3-5-6-9-24-39-31-20-22-32(23-21-31)41-27-28-12-16-33(17-13-28)42-35(37)29-14-18-30(19-15-29)38-25-10-7-8-11-26-40-34(36)4-2;1-2-28(31)34-20-6-4-3-5-19-33-25-15-17-26(18-16-25)35-21-22-7-13-27(14-8-22)36-29(32)23-9-11-24(30)12-10-23;1-3-5-6-4-2/h4,12-23H,2-3,5-11,24-27H2,1H3;2,7-18,30H,1,3-6,19-21H2;3-6H2,1-2H3.
What are the key properties of hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate?
hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate has a molecular weight of 1151.44 g/mol, XLogP of 16.56, 37 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hexane;[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 159606520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).